CID 3009936

9h-purin-6-amine, 9-(6-chloro-5,6-dideoxy-b-d-ribo-hex-5-ynofuranosyl)-

Structural Information

Molecular Formula
C11H10ClN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C#CCl)O)O)N
InChI
InChI=1S/C11H10ClN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
LBTQNQQGWSHEON-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-chloroethynyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.0472 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05448 161.1
[M+Na]+ 318.03642 173.6
[M-H]- 294.03992 159.2
[M+NH4]+ 313.08102 171.5
[M+K]+ 334.01036 167.2
[M+H-H2O]+ 278.04446 146.2
[M+HCOO]- 340.04540 167.9
[M+CH3COO]- 354.06105 169.6
[M+Na-2H]- 316.02187 160.7
[M]+ 295.04665 156.5
[M]- 295.04775 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.